ID: ALA3350334

Max Phase: Preclinical

Molecular Formula: C32H38N6O7S

Molecular Weight: 650.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  CS[C@H]1C[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)N(C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(C)=O)C1

Standard InChI:  InChI=1S/C32H38N6O7S/c1-18(39)35-26(13-20-16-34-23-11-7-6-10-22(20)23)32(45)38-17-21(46-2)14-27(38)31(44)37-25(15-28(40)41)30(43)36-24(29(33)42)12-19-8-4-3-5-9-19/h3-11,16,21,24-27,34H,12-15,17H2,1-2H3,(H2,33,42)(H,35,39)(H,36,43)(H,37,44)(H,40,41)/t21-,24-,25-,26-,27+/m0/s1

Standard InChI Key:  YUOTWKOXZHMVQF-LRQPEXKUSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 650.76

Molecular Weight (Monoisotopic): 650.2523

AlogP: 0.72

#Rotatable Bonds: 14

Polar Surface Area: 203.79

Molecular Species: ACID

HBA: 7

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 0.17

CX LogD: -3.00

Aromatic Rings: 3

Heavy Atoms: 46

QED Weighted: 0.15

Np Likeness Score: -0.04

References

1. Kolodziej SA, Nikiforovich GV, Skeean R, Lignon MF, Martinez J, Marshall GR..  (1995)  Ac-[3- and 4-alkylthioproline31]-CCK4 analogs: synthesis and implications for the CCK-B receptor-bound conformation.,  38  (1): [PMID:7837225] [10.1021/jm00001a019]

2. Kolodziej SA, Nikiforovich GV, Skeean R, Lignon MF, Martinez J, Marshall GR..  (1995)  Ac-[3- and 4-alkylthioproline31]-CCK4 analogs: synthesis and implications for the CCK-B receptor-bound conformation.,  38  (1): [PMID:7837225] [10.1021/jm00001a019]

Source

Source(1):

• Scientific Literature